| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1CSc2nnc(s2)N3C4=C([C@H](C(=C3N)C#N)c5ccsc5)C(=O)CCC4)Cl |
| Molar mass | 511.0362 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.03195 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.403563 |
| InChI | InChI=1/C23H18ClN5OS3/c24-15-6-4-13(5-7-15)11-32-23-28-27-22(33-23)29-17-2-1-3-18(30)20(17)19(14-8-9-31-12-14)16(10-25)21(29)26/h4-9,12,19H,1-3,11,26H2/t19-/m0/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2880.107933 |
| Input SMILES | N#CC1=C(N)N(c2nnc(s2)SCc2ccc(cc2)Cl)C2=C([C@H]1c1ccsc1)C(=O)CCC2 |
| Number of orbitals | 547 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C23H18ClN5OS3/c24-15-6-4-13(5-7-15)11-32-23-28-27-22(33-23)29-17-2-1-3-18(30)20(17)19(14-8-9-31-12-14)16(10-25)21(29)26/h4-9,12,19H,1-3,11,26H2/t19-/m0/s1 |
| Total Energy | -2880.080047 |
| Entropy | 3.145195D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2880.079102 |
| Standard InChI Key | InChIKey=CEJGVQIAMFCSND-IBGZPJMESA-N |
| Final Isomeric SMILES | NC1=C(C#N)[C@H](c2cscc2)C3=C(CCCC3=O)N1C4=N[N][C](SC[C]5[CH][CH][C](Cl)[CH][CH]5)S4 |
| SMILES | N#CC1=C(N)N(C2=N[N][C](S2)SC[C]2[CH][CH][C]([CH][CH]2)Cl)C2=C([C@H]1[C]1=CSC=[CH]1)C(=O)CCC2 |
| Gibbs energy | -2880.172876 |
| Thermal correction to Energy | 0.431449 |
| Thermal correction to Enthalpy | 0.432393 |
| Thermal correction to Gibbs energy | 0.338619 |
